methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate

C22H36ClNO3Si — CID 23583351

About methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate

methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate (PubChem CID 23583351) has the molecular formula C22H36ClNO3Si and a molecular weight of 426.07 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
• PubChem CID: 23583351
• Molecular Formula: C22H36ClNO3Si
• Molecular Weight: 426.07 g/mol
• Exact Mass: 425.22
• IUPAC Name: methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
• SMILES: COC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C/C=C(\C)CCl)Cc1ccccc1
• InChI: InChI=1S/C22H36ClNO3Si/c1-18(15-23)13-14-24(16-19-11-9-8-10-12-19)20(21(25)26-5)17-27-28(6,7)22(2,3)4/h8-13,20H,14-17H2,1-7H3/b18-13+/t20-/m1/s1
• InChIKey: DUWDNMBRXXDEFV-ITICKHJUSA-N
• XLogP: 5.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.07
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The IUPAC name of methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate (CID 23583351) is methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

What is the SMILES notation for methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The canonical SMILES for methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate is COC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C/C=C(\C)CCl)Cc1ccccc1.

What is the InChIKey of methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

The InChIKey is DUWDNMBRXXDEFV-ITICKHJUSA-N. The full InChI is InChI=1S/C22H36ClNO3Si/c1-18(15-23)13-14-24(16-19-11-9-8-10-12-19)20(21(25)26-5)17-27-28(6,7)22(2,3)4/h8-13,20H,14-17H2,1-7H3/b18-13+/t20-/m1/s1.

What are the key properties of methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate?

methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate has a molecular weight of 426.07 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate is sourced from PubChem (CID 23583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).